N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide

C16H23ClN2O3 — CID 108572936

IUPACN-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide
SMILESCc1cccc(C)c1OCCCC(=O)NCCNC(=O)CCl
InChIInChI=1S/C16H23ClN2O3/c1-12-5-3-6-13(2)16(12)22-10-4-7-14(20)18-8-9-19-15(21)11-17/h3,5-6H,4,7-11H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyUGGHRTCBOUBGDD-UHFFFAOYSA-N
MW326.82 g/mol
LogP1.93
Rot. Bonds9

About N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide

N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide (PubChem CID 108572936) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide
PubChem CID108572936
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC NameN-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide
SMILESCc1cccc(C)c1OCCCC(=O)NCCNC(=O)CCl
InChIInChI=1S/C16H23ClN2O3/c1-12-5-3-6-13(2)16(12)22-10-4-7-14(20)18-8-9-19-15(21)11-17/h3,5-6H,4,7-11H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyUGGHRTCBOUBGDD-UHFFFAOYSA-N
XLogP1.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-4-(2,6-dimethylphenoxy)butanamide
CID 108572937
2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide
CID 108541709
3-(2,6-dimethylphenoxy)-N-(4-hydroxybutyl)propanamide
CID 106843337
tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921601
4-(2,6-dimethylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]butanamide
CID 108572911
3-(2,6-dimethylphenoxy)-N-(3-hydroxy-4-methoxybutyl)propanamide
CID 103877668
2-(2,6-dimethylphenoxy)-N-[6-[[2-(2,6-dimethylphenoxy)acetyl]amino]hexyl]acetamide
CID 3463804
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
N-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanamide
CID 113100718
N-(3-methoxypropyl)-4-(2-methylphenoxy)butanamide
CID 127115832
2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid
CID 82043625
N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]naphthalene-1-carboxamide
CID 108541808

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide?
The IUPAC name of N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide (CID 108572936) is N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide.
What is the SMILES notation for N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide?
The canonical SMILES for N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide is Cc1cccc(C)c1OCCCC(=O)NCCNC(=O)CCl.
What is the InChIKey of N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide?
The InChIKey is UGGHRTCBOUBGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-12-5-3-6-13(2)16(12)22-10-4-7-14(20)18-8-9-19-15(21)11-17/h3,5-6H,4,7-11H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide?
N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide has a molecular weight of 326.82 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide is sourced from PubChem (CID 108572936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).